Recent content by rkkyjw

Hi, I guess here two-site means, in the unit cell there are two atomic orbitals at different sites, which constitute the basis of TB model. After diagonalizing the TB hamiltonian, you will get two bands. One electron means the unit cell only contains one electron. In the other words, electrons...

Although we can construct TB model from Wannier functions or LCAO, there are some differences between them. First, how to get the basis wavefunctions. Atomic orbitals, just as the name pointing out, normally are the wavefunctions of isolated atoms and are directly distributed on the crystal...